Probe compound sets
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"Here we present a set of 25 chemical probes, selective small molecule inhibitors, covering 29 human bromodomain targets. We comprehensively evaluate the selectivity of this probe-set using BROMOscan and demonstrate the utility of the set identifying roles of BRDs in cellular processes and potential translational applications."
04/2019
"This resource is a community driven wiki-like site that recommends appropriate chemical probes for biological targets, provides guidance on their use, and documents their limitations. We also provide advice on the use of controls, both chemically distinct probes for the same target and negative control compounds, where available."
03/2019
"The Gray lab believes in an open-source drug discovery model and attempts to make all of their published compounds available to the research community.  Making the probe compounds generally available greatly diversifies and amplifies the discoveries that are made. "
10/2018
"The Molecular Libraries Program (MLP), a component of the NIH Common Fund, offers public sector biomedical researchers access to the large-scale screening capacity necessary to identify small molecules that can be optimized as chemical probes to study the functions of genes, cells, and biochemical pathways. This will lead to new ways to explore the functions of genes and signaling pathways in health and disease."
02/2017
"Nature Chemical Biology provides freely available summaries of the relevant chemical, in vitro, cellular and in vivo information for newly reported or newly characterized chemical probes reported in the journal."
02/2017
"Chemical probes are validated, biologically active small molecules modulating the properties of their target protein(s). This website provides a unique collection of probes with their associated data, control compounds and recommendations on their use as well as a way to order the molecules."
11/2019
"opnMe is an Open Innovation portal providing access to the Boehringer Ingelheim molecule library for sharing and collaboration to benefit drug discovery."
11/2019
"Probe Miner provides computational and statistical assessment of compounds in the medicinal chemistry literature and scores them for their suitability as chemical probes for a certain target. Only compounds labeled as suitable probes were added to the set."
10/2019
"This chemical probe collection and associated data form a resource for the study of methylation-mediated signaling in epigenetics, inflammation and beyond."
04/2019
"SGC Chemical Probes are small, drug-like molecules which meet these criteria: in vitro IC50 or Kd < 100 nM, > 30-fold selectivity over proteins in the same family, significant on-target cellular activity at 1 mM."
07/2019
"The set of 517 best-in-class tool compounds (407 extrected from ChEMBl + 100 from ChemicalProbes.org) reported in Report and Application of a Tool Compound Data Set (10.1021/acs.jcim.7b00343)."
11/2017
"These small molecules are typically non-selective or not sufficiently potent compared with other available chemical probes to merit the probe designation."
06/2019
Drug compound sets
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DESCRIPTION
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"The CeMM Library of Unique Drugs (CLOUD) covers prodrugs and active forms at pharmacologically relevant concentrations and is ideally suited for combinatorial studies."
01/2018
"A collection of compounds tagged as approved drugs in ChEMBL database. Only compounds with available structure are uploaded (ommiting compounds containing metal, and peptides)."
03/2019
"The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains 8206 drug entries including 1991 FDA-approved small molecule drugs, 207 FDA-approved biotech (protein/peptide) drugs, 93 nutraceuticals and over 6000 experimental drugs."
07/2019
"DrugCentral provides information on active ingredients chemical entities, pharmaceutical products, drug mode of action, indications, pharmacologic action. We monitor FDA, EMA, and PMDA for new drug approval on regular basis to ensure currency of the resource. Limited information on discontinued and drugs approved outside US is also available however regulatory approval information can't be verified."
08/2018
"The current set (AODVI) consists of 119 agents and is intended to enable cancer research, drug discovery and combination drug studies."
02/2017
"The current set (AODVII) consists of 129 agents and is intended to enable cancer research, drug discovery and combination drug studies."
10/2017
"The current set (AODVIII) consists of 133 agents and is intended to enable cancer research, drug discovery and combination drug studies."
10/2017
Other non-commercial compound sets
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"Represents a selected collection of the HCS bioactive compounds whose targets span the functional landscape of the cell."
08/2017
"The aim of this database is to compile information on commercially available cyclin-kinase inhibitors and provide a critical evaluation of their utility as molecular probes."
10/2018
"Klaeger et al. performed a comprehensive analysis of 243 kinase inhibitors that are either approved for use or in clinical trials. They provide an open-access resource of target summaries that could help researchers develop better drugs, understand how existing drugs work, and design more effective clinical trials."
12/2017
"The Concise Guide to PHARMACOLOGY 2017/18 is the third in this series of biennial publications. This version provides concise overviews of the key properties of nearly 1800 human drug targets with an emphasis on selective pharmacology (where available). This set contains only small-molecular ligands with available structure (i.e., doesn’t contain antibodies, most of the peptides etc.)."
06/2018
"Drug repurposing experiments are limited by the lack of comprehensive screening libraries. We introduce a best-in-class drug screening collection with more than 3,000 clinical drugs. The Repurposing Hub information resource contains extensive curated annotations for each drug, including details about commercial sources of all compounds. We invite you to explore the Hub information resource as a first step towards discovering new therapeutic applications for existing drugs."
09/2017
NIH
"Comprehensive Rat Toxicogenomics Database and Analysis Tool "
12/2017
GSK
"The Published Kinase Inhibitor Set (PKIS) is a collection of 376 compounds that have been made available by GSK for screening by external groups; all compounds have been published in the scientific literature. The hope is to generate probe molecules for the majority of the kinome that is as yet untargeted."
02/2017
"One of the main aims is to provide a searchable database with quantitative information on drug targets and the prescription medicines and experimental drugs that act on them. In future versions we plan to add resources for education and training in pharmacological principles and techniques along with research guidelines and overviews of key topics. We hope that the IUPHAR/BPS Guide to PHARMACOLOGY will be useful for researchers and students in pharmacology and drug discovery and provide the general public with accurate information on the basic science underlying drug action."
10/2019
"We generated an 'Informer Set' of 481 small-molecule probes and drugs that selectively target distinct nodes in cell circuitry and that collectively modulate a broad array of cell processes. We quantitatively measured the sensitivity of 860 deeply characterized cancer-cell lines to Informer Set compounds, and have undertaken analyses connecting sensitivity to cancer features, including mutations, gene expression, copy-number variation, and lineage."
02/2017
"The PDSP Ki database is a unique resource in the public domain which provides information on the abilities of drugs to interact with an expanding number of molecular targets. The Ki database serves as a data warehouse for published and internally-derived Ki, or affinity, values for a large number of drugs and drug candidates at an expanding number of G-protein coupled receptors, ion channels, transporters and enzymes."
11/2018
"To expedite kinome-wide target discovery, we have begun construction of a comprehensive kinase chemogenomic set (KCGS). This practical solution takes advantage of the chemical connectivity of kinases (cross reactivity of inhibitors), the large numbers of kinase inhibitors already made by labs around the world (and thus volume of data available), and the ability to screen practically kinome wide. Selected only compounds meeting the criteria for the inclusion into KCGS."
03/2018
"Selective small-molecule inhibitors of protein kinases can serve as powerful tools to elucidate biological function. Efforts to develop potential drug candidates have yielded a wealth of kinase inhibitors. However, selecting the optimal kinase inhibitor for a particular application can be challenging. While the optimal inhibitor will be application specific, we have attempted to summarize some of the best reported inhibitors for various kinases."
02/2017
"The Database contains all publicly available HMS LINCS datasets and information for each dataset about experimental reagents (small molecule perturbagens"
10/2018
"Generated list for a 3202-compound "mechanism of action library (LSP-MoA) that optimally covers the liganded genome and should be of general utility in semi-focused screening campaigns. "
08/2018
"LSP-OptimalKinase library is a collection of 256-compounds that outperforms all existing kinase libraries with respect to selectivity, target coverage, structural diversity and number of approved and investigational drugs."
08/2018
"The Malaria Box is a treasure trove of 400 diverse compounds with antimalarial activity that was available free of charge until December 2015."
12/2015
"This plated set of 1133 compounds contains 216 probe molecules. The set was enhanced with 917 structure activity relationship (SAR) compounds - additional compounds synthesized during the probe projects or chemically similar compounds selected from the MLSMR. The SAR and similarity compounds are expected to be useful leads in finding modifiers of proteins in gene families related to each probe target. Not all compounds were included in the final arrays due to availability or poor storage stability."
02/2017
"The NIH Clinical Collection is a plated array of 719 small molecules that have a history of use in human clinical trials. The collection was assembled by the National Institutes of Health (NIH) through the Molecular Libraries Roadmap Initiative as part of its mission to enable the use of compound screens in biomedical research. Similar collections of FDA approved drugs have proven to be rich sources of undiscovered bioactivity and therapeutic potential. The clinically tested compounds in the NCC are highly drug-like with known safety profiles. These compounds can provide excellent starting points for medicinal chemistry optimization and may even be appropriate for direct human use in new disease areas."
02/2017
"The Mechanistic Set III, which consists of 813 compounds, was derived from the 37,836 open compounds that have been tested in the NCI human tumor 60 cell line screen. In contrast to the original diversity set of 1,990 compounds, which was chosen on the basis of structural diversity, this mechanistic diversity set was chosen to represent a broad range of growth inhibition patterns in the 60 cell line screen, based on the GI50 activity of the compounds."
02/2017
"The NCGC Pharmaceutical Collection (NPC) is a comprehensive, publically-accessible collection of approved and investigational drugs for high-throughput screening that provides a valuable resource for both validating new models of disease and better understanding the molecular basis of disease pathology and intervention."
02/2017
"The mission of NURSA is to accrue, develop, and communicate information that advances our understanding of the roles of nuclear receptors (NRs) and coregulators in human physiology and disease. The NURSA website has been developed over the past decade into a comprehensive source of information about NRs and their co-regulators, ligands, and downstream transcriptional targets."
02/2017
"Open Source Malaria (OSM) is aimed at finding new medicines for malaria using open source principles, embodied in the 6 Laws of Open Research. At the moment the majority of work involves the synthesis of analogs of compounds identified by big pharma, with the aim of improving their potency while making the molecules more druggable, what is known as a hit-to-lead campaign."
07/2019
"The Pandemic Response Box contains 400 diverse drug-like molecules active against bacteria, viruses or fungi."
02/2019
"A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials"
04/2018
"The Pathogen Box contains ~400 diverse, drug-like molecules active against neglected diseases of interest and is available free of charge."
09/2017
"These compounds include cytotoxic chemotherapeutics as well as targeted therapeutics from commercial sources, academic collaborators, and from the biotech and pharmaceutical industries."
02/2017
"Tool compounds are our recommendations for the best orthogonal substances for phenotypic screens."
05/2019
Commercial compound sets
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"Adooq Bioscience, located in Irvine of California, is one of the world leading suppliers of high purity inhibitors, chemical probes and reference compounds for research fields. Adooq supplies over 6000 products with in-house validated biological and pharmacological activities, and a unique collection of over 3000 inhibitors on HDAC, PI3K, Apoptosis and more signaling pathways."
05/2019
"Axon Ligands are a unique collection of biological molecules, as world-wide recognized research tools and drug standards in different application fields such as neurological disorders, cardiovascular disease, pain and inflammation, and cancer. Featured ligands with our expertise including CNS reagents, ion channel modulators, signal transduction regulators (such as kinase inhibitors) and much more?."
11/2019
"Sixty staff chemists synthesize, purify, and characterize the small molecules and biochemicals you need to take your research further, including drug-like heterocycles, complex biolipids and fatty acids, inhibitors, activators, and modulators."
11/2019
"To address continuously growing interested to Drug Repurposing we designed and carefully collected a Bioactive Reference Collection of over 2 000 compounds with extensive target classes’ coverage and the broadest possible therapeutic areas applications – from CNS agents and anti-infectives to anticancer drugs and steroids. Represented collection of carefully selected compounds includes almost 700 FDA- approved drugs, as well as “tool compounds” with validated biological activity, active metabolites/prodrugs, and drug candidates that are currently undergoing clinical trials."
06/2019
"Collection of 1,280 Pharmacologically-Active Sigma Compounds. Includes the latest, drug-like molecules in the fields of Cell Signaling & Neuroscience."
02/2017
"A unique collection of 4080 bioactive compounds including natural products, enzyme inhibitors, receptor ligands, and drugs for high throughput screening (HTS) and high content screening (HCS)."
10/2019
"A unique collection of 1280 small molecules, 100% approved drugs (FDA, EMA and other agencies) selected by a team of medicinal chemists and pharmacists for their high chemical and pharmacological diversity as well as for their known bioavailability and safety in humans. Designed to increase the potential of getting "high-quality" hits, our chemical screening library is a valuable tool to accelerate lead discovery."
05/2019
"A unique collection of 2645 bioactive chemical compounds for high throughput screening (HTS) and high content screening (HCS)."
11/2019
"A unique collection of 7000 bioactive chemical compounds for high throughput screening (HTS) and high content screening (HCS)."
10/2019
"Bioactive compound library, which contains more than 3,470 small molecule compounds, pays mor attention on their targets. All compounds have targets description, which is the key point to drug screening."
11/2019
"The Spectrum Collection presents 2560 compounds and includes all of the compounds in the US and International Drug Collections, together with our Natural Product and Discover libraries. This unique resource provides biologically active and structurally diverse compounds that create the optimum opportunity for discovery in new and established bioassays in HTS or low capacity target specific assays."
05/2019
"Tocris is the leading supplier of novel and exclusive tools for laboratory research. Our unique collection of over 4,000 life science reagents consists of GPCR ligands, neurotransmitters, ion channel modulators and signaling inhibitors."
11/2019
"A library of 1280 biologically active compounds from the Tocris catalog. Covers a wide range of pharmacological targets and research areas."
02/2017
"A collection of 1120 biologically active compounds supplied as pre-dissolved DMSO solutions (250?l 10 mM solution per compound)."
02/2017
Other bioactive compounds
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DESCRIPTION
LAST UPDATE
"Other bioactive compounds harvested from different non-specific sources or compounds removed from one of the compound sets during its update."
02/2017
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